(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane

C16H27N3 — CID 143478721

IUPAC(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane
SMILESC=C/C=C(C#N)\C(=C/C)N1CCC(CN)CC1.CC
InChIInChI=1S/C14H21N3.C2H6/c1-3-5-13(11-16)14(4-2)17-8-6-12(10-15)7-9-17;1-2/h3-5,12H,1,6-10,15H2,2H3;1-2H3/b13-5-,14-4+;
InChIKeyPASNCEKFCWSLOJ-AJUYIYPOSA-N
MW261.41 g/mol
LogP3.22
Rot. Bonds4

About (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane

(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane (PubChem CID 143478721) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane.

Molecular Properties

Compound Name(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane
PubChem CID143478721
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane
SMILESC=C/C=C(C#N)\C(=C/C)N1CCC(CN)CC1.CC
InChIInChI=1S/C14H21N3.C2H6/c1-3-5-13(11-16)14(4-2)17-8-6-12(10-15)7-9-17;1-2/h3-5,12H,1,6-10,15H2,2H3;1-2H3/b13-5-,14-4+;
InChIKeyPASNCEKFCWSLOJ-AJUYIYPOSA-N
XLogP3.22
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1-prop-1-en-2-ylpiperidin-4-yl)methanamine
CID 154040818
ethane;(1-methylpiperidin-4-yl)methanamine
CID 91043349
4-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65250779
ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
CID 143563021
3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanenitrile
CID 164647316
4-(aminomethyl)cyclohexane-1-carbonitrile;ethane
CID 171503832
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
1-[4-(aminomethyl)piperidin-1-yl]-2-hydroxyethanone
CID 68628787
(2E)-2-[(Z)-1-[4-(aminomethyl)phenyl]prop-1-enyl]penta-2,4-dienenitrile
CID 143451168

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane?
The IUPAC name of (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane (CID 143478721) is (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane.
What is the SMILES notation for (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane?
The canonical SMILES for (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane is C=C/C=C(C#N)\C(=C/C)N1CCC(CN)CC1.CC.
What is the InChIKey of (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane?
The InChIKey is PASNCEKFCWSLOJ-AJUYIYPOSA-N. The full InChI is InChI=1S/C14H21N3.C2H6/c1-3-5-13(11-16)14(4-2)17-8-6-12(10-15)7-9-17;1-2/h3-5,12H,1,6-10,15H2,2H3;1-2H3/b13-5-,14-4+;.
What are the key properties of (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane?
(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane has a molecular weight of 261.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane is sourced from PubChem (CID 143478721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).